Analytical approach to structural chemistry origins of mechanical,acoustical and thermal properties

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外文摘要：Crystalline matters with periodically arranged atoms found wide applications in modern science and technology.To facilitate the design of new materials and the advancement of existing ones,accurate and efficient models without relying too much on known inputs for predicting the functionalities are essential.Here,we propose an analytical approach for such a purpose,with only the knowledge of the structural chemistry of crystals.Based on the electrostatic interaction between periodically arranged atoms,the 1st,2nd and 3rd derivatives of interatomic potential,respectively,enable a prediction of ten kinds in total of mechanical,acoustical and thermal properties.Over a thousand measurements are collected from～500 literatures,this results in the symmetric mean percentage error(SMPE)within±25％and the symmetric mean absolute percentage error(SMAPE)ranging from 22％～74％across all properties predicted,which further enables a revelation of bond characteristics as the most important but implicit origin for functionalities.

外文关键词：

material property predictionanalytical modelelectrostatic interaction

作者：

Zhiwei Chen、Wei Liu、Bing Shan、Yanzhong Pei

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作者单位：

Interdisciplinary Materials Research Center,School of Materials Science and Engineering,Tongji University,Shanghai 201804,China

基金：

National Key Research and Development Program of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaShanghai Rising-Star ProgramInnovation Program of Shanghai Municipal Education Commission

项目编号：

SQ2022YFA1200048T21250089226310892163203521022925200319823QA14093002021-01-07-00-07-E00096

出版年：

2024

DOI：

10.1093/nsr/nwae269

国家科学评论(英文版)

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ISSN：

年,卷(期)：2024.11(9)